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ASINEX-ZINC01926603

 MMsINC code: MMs00260065
Type: Neutral
Formula: C13H18N2O4
SMILES:   o1cc(cc1)CN1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C13H18N2O4/c1-2-19-12(16)7-11-13(17)14-4-5-15(11)8-10-3-6-18-9-10/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,14,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -1.79369  SlogP: 0.7996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175539  Sterimol/B1: 3.39886  Sterimol/B2: 4.04689  Sterimol/B3: 4.11351
  Sterimol/B4: 6.41938  Sterimol/L: 12.7891 
 
 Surface and Volume Properties
  Accessible surface: 485.987  Positive charged surface: 321.835  Negative charged surface: 164.152  Volume: 252.375
  Hydrophobic surface: 363.457  Hydrophilic surface: 122.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00260066
ASINEX-ZINC01926603